MMsINC Database Search


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MMsINC code: MMs02817172

Type: Neutral
Formula: C₉H₁₁N₅O

SMILES:

O(CC=C)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O/c1-2-3-15-6-14-5-13-7-8(10)11-4-12-9(7)14/h2,4-5H,1,3,6H2,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7512 kcal/mol

Physical Properties
Molecular Weight: 205.221 g/mol	logS: -1.74246	SlogP: 0.835	Reactive groups: 0

Topological Properties
Globularity: 0.0187948	Sterimol/B1: 2.13895	Sterimol/B2: 3.0899	Sterimol/B3: 3.19937
Sterimol/B4: 4.83111	Sterimol/L: 14.733

Surface and Volume Properties
Accessible surface: 427.373	Positive charged surface: 318.777	Negative charged surface: 108.596	Volume: 195.25
Hydrophobic surface: 195.557	Hydrophilic surface: 231.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.